(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine

C12H12F3N3 — CID 90414327

IUPAC(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cn(-c2ccc(C(F)F)c(F)c2)cn1
InChIInChI=1S/C12H12F3N3/c1-7(16)11-5-18(6-17-11)8-2-3-9(12(14)15)10(13)4-8/h2-7,12H,16H2,1H3/t7-/m0/s1
InChIKeyZDHFYQNIGGOYCB-ZETCQYMHSA-N
MW255.24 g/mol
LogP2.97
Rot. Bonds3

About (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine

(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine (PubChem CID 90414327) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine
PubChem CID90414327
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cn(-c2ccc(C(F)F)c(F)c2)cn1
InChIInChI=1S/C12H12F3N3/c1-7(16)11-5-18(6-17-11)8-2-3-9(12(14)15)10(13)4-8/h2-7,12H,16H2,1H3/t7-/m0/s1
InChIKeyZDHFYQNIGGOYCB-ZETCQYMHSA-N
XLogP2.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine (CID 90414327) is (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine is C[C@H](N)c1cn(-c2ccc(C(F)F)c(F)c2)cn1.
What is the InChIKey of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine?
The InChIKey is ZDHFYQNIGGOYCB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-7(16)11-5-18(6-17-11)8-2-3-9(12(14)15)10(13)4-8/h2-7,12H,16H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine?
(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine has a molecular weight of 255.24 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 90414327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).